[3-fluoro-3-[[(5-methyl-2-pyridinyl)methylamino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]-phenylmethanone

C22H26FN3O — CID 52948476

IUPAC[3-fluoro-3-[[(5-methyl-2-pyridinyl)methylamino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]-phenylmethanone
SMILESCc1ccc(CNCC2(F)CC3CCC(C2)N3C(=O)c2ccccc2)nc1
InChIInChI=1S/C22H26FN3O/c1-16-7-8-18(25-13-16)14-24-15-22(23)11-19-9-10-20(12-22)26(19)21(27)17-5-3-2-4-6-17/h2-8,13,19-20,24H,9-12,14-15H2,1H3
InChIKeyQQEUXAKRLNGTFT-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.66
Rot. Bonds5

About [3-fluoro-3-[[(5-methyl-2-pyridinyl)methylamino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]-phenylmethanone

[3-fluoro-3-[[(5-methyl-2-pyridinyl)methylamino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]-phenylmethanone (PubChem CID 52948476) has the molecular formula C22H26FN3O and a molecular weight of 367.47 g/mol. Its IUPAC name is [3-fluoro-3-[[(5-methyl-2-pyridinyl)methylamino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-fluoro-3-[[(5-methyl-2-pyridinyl)methylamino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]-phenylmethanone
PubChem CID52948476
Molecular FormulaC22H26FN3O
Molecular Weight367.47 g/mol
Exact Mass367.21
IUPAC Name[3-fluoro-3-[[(5-methyl-2-pyridinyl)methylamino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]-phenylmethanone
SMILESCc1ccc(CNCC2(F)CC3CCC(C2)N3C(=O)c2ccccc2)nc1
InChIInChI=1S/C22H26FN3O/c1-16-7-8-18(25-13-16)14-24-15-22(23)11-19-9-10-20(12-22)26(19)21(27)17-5-3-2-4-6-17/h2-8,13,19-20,24H,9-12,14-15H2,1H3
InChIKeyQQEUXAKRLNGTFT-UHFFFAOYSA-N
XLogP3.66
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-3-[[(5-methyl-2-pyridinyl)methylamino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]-phenylmethanone?
The IUPAC name of [3-fluoro-3-[[(5-methyl-2-pyridinyl)methylamino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]-phenylmethanone (CID 52948476) is [3-fluoro-3-[[(5-methyl-2-pyridinyl)methylamino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]-phenylmethanone.
What is the SMILES notation for [3-fluoro-3-[[(5-methyl-2-pyridinyl)methylamino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]-phenylmethanone?
The canonical SMILES for [3-fluoro-3-[[(5-methyl-2-pyridinyl)methylamino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]-phenylmethanone is Cc1ccc(CNCC2(F)CC3CCC(C2)N3C(=O)c2ccccc2)nc1.
What is the InChIKey of [3-fluoro-3-[[(5-methyl-2-pyridinyl)methylamino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]-phenylmethanone?
The InChIKey is QQEUXAKRLNGTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O/c1-16-7-8-18(25-13-16)14-24-15-22(23)11-19-9-10-20(12-22)26(19)21(27)17-5-3-2-4-6-17/h2-8,13,19-20,24H,9-12,14-15H2,1H3.
What are the key properties of [3-fluoro-3-[[(5-methyl-2-pyridinyl)methylamino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]-phenylmethanone?
[3-fluoro-3-[[(5-methyl-2-pyridinyl)methylamino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]-phenylmethanone has a molecular weight of 367.47 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-3-[[(5-methyl-2-pyridinyl)methylamino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]-phenylmethanone is sourced from PubChem (CID 52948476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).